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Closed-Locked and Apo-Resting State Structures of the Human α7 Nicotinic Receptor: A Computational Study

Journal of chemical information and modeling, 2018-11, Vol.58 (11), p.2278-2293

2018

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Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4486-4503

2019

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Tandem domain structure determination based on a systematic enumeration of conformations

Scientific reports, 2021-08, Vol.11 (1), p.16925-16925, Article 16925

Malliavin, Thérèse E.

2021

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CASD-NMR: critical assessment of automated structure determination by NMR

Nature methods, 2009-09, Vol.6 (9), p.625-626

2009

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ARIA2: Automated NOE assignment and data integration in NMR structure calculation

Bioinformatics, 2007-02, Vol.23 (3), p.381-382

2007

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Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Bioinformatics, 2016-01, Vol.32 (1), p.85-95

2016

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Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1413-1425

2015

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Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle

International journal of molecular sciences, 2024-02, Vol.25 (5), p.2481

2024

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Low-resolution description of the conformational space for intrinsically disordered proteins

Scientific reports, 2022-11, Vol.12 (1), p.19057-16, Article 19057

2022

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Minimal NMR distance information for rigidity of protein graphs

Discrete Applied Mathematics, 2019-03, Vol.256, p.91-104

2019

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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data

Toxicology research (Cambridge), 2016-05, Vol.5 (3), p.883-894

2016

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New Crystal Form of Human Neuropilin-1 b1 Fragment with Six Electrostatic Mutations Complexed with KDKPPR Peptide Ligand

Molecules (Basel, Switzerland), 2023-07, Vol.28 (14), p.5603

2023

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Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells

Toxins, 2019-06, Vol.11 (6), p.369

2019

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Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective

International journal of molecular sciences, 2021-09, Vol.22 (18), p.10129

2021

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Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA

Journal of biomolecular NMR, 2015-08, Vol.62 (4), p.425-438

2015

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Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d‑ALa:d‑Lac Ligase VanA

Journal of chemical information and modeling, 2016-09, Vol.56 (9), p.1762-1775

2016

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Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain

Proteins, structure, function, and bioinformatics, 2014-10, Vol.82 (10), p.2483-2496

2014

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In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification

Toxins, 2022-09, Vol.14 (9), p.644

2022

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Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics

Toxins, 2017-06, Vol.9 (7), p.199

Malliavin, Thérèse E

2017

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An algorithm to enumerate all possible protein conformations verifying a set of distance constraints

BMC bioinformatics, 2015-01, Vol.16 (1), p.23-23, Article 23

2015

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re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling

BMC structural biology, 2018-04, Vol.18 (1), p.4-4, Article 4

2018

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Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

Proceedings of the National Academy of Sciences - PNAS, 2010-06, Vol.107 (25), p.11277-11282

2010

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Tuning interval Branch-and-Prune for protein structure determination

Journal of global optimization, 2018-09, Vol.72 (1), p.109-127

2018

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Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3446-3454

2015

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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

MedChemComm, 2015-01, Vol.6 (1), p.24-5

2015

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Closed-Locked and Apo-Resting State Structures of the Human α7 Nicotinic Receptor: A Computational Study

Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach

Tandem domain structure determination based on a systematic enumeration of conformations

CASD-NMR: critical assessment of automated structure determination by NMR

ARIA2: Automated NOE assignment and data integration in NMR structure calculation

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets

Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle

Low-resolution description of the conformational space for intrinsically disordered proteins

Minimal NMR distance information for rigidity of protein graphs

Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data

New Crystal Form of Human Neuropilin-1 b1 Fragment with Six Electrostatic Mutations Complexed with KDKPPR Peptide Ligand

Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells

Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective

Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA

Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d‑ALa:d‑Lac Ligase VanA

Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain

In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification

Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics

An algorithm to enumerate all possible protein conformations verifying a set of distance constraints

re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling

Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor

Tuning interval Branch-and-Prune for protein structure determination

Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

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